LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -58.9039 0) to (29.4499 58.9039 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00093 5.00093 4.04526 Created 426 atoms create_atoms CPU = 0.000252008 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00093 5.00093 4.04526 Created 426 atoms create_atoms CPU = 0.000123978 secs 426 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 840 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2851.7327 0 -2851.7327 -367.05271 31 0 -2857.0781 0 -2857.0781 -3181.2768 Loop time of 0.144596 on 1 procs for 31 steps with 840 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2851.73272785 -2857.07554052 -2857.07812522 Force two-norm initial, final = 8.77261 0.108713 Force max component initial, final = 2.32698 0.0220169 Final line search alpha, max atom move = 1 0.0220169 Iterations, force evaluations = 31 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13876 | 0.13876 | 0.13876 | 0.0 | 95.97 Neigh | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 1.89 Comm | 0.0020344 | 0.0020344 | 0.0020344 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00107 | | | 0.74 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7473 ave 7473 max 7473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118292 ave 118292 max 118292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118292 Ave neighs/atom = 140.824 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -2857.0781 0 -2857.0781 -3181.2768 14034.758 34 0 -2857.1359 0 -2857.1359 -64.592321 13979.699 Loop time of 0.0195181 on 1 procs for 3 steps with 840 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2857.07812522 -2857.13514073 -2857.13593313 Force two-norm initial, final = 41.7821 2.14282 Force max component initial, final = 32.2887 2.13819 Final line search alpha, max atom move = 0.000246683 0.000527455 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018633 | 0.018633 | 0.018633 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006452 | | | 3.31 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118068 ave 118068 max 118068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118068 Ave neighs/atom = 140.557 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2857.1359 0 -2857.1359 -64.592321 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118228 ave 118228 max 118228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118228 Ave neighs/atom = 140.748 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.134 | 5.134 | 5.134 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2857.1359 -2857.1359 29.404574 117.80783 4.0356058 -64.592321 -64.592321 244.67484 -430.58565 -7.8661462 2.574669 458.4342 Loop time of 1.90735e-06 on 1 procs for 0 steps with 840 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59114 ave 59114 max 59114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118228 ave 118228 max 118228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118228 Ave neighs/atom = 140.748 Neighbor list builds = 0 Dangerous builds = 0 840 -2857.13593312622 eV 2.57466896189211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00